[Rdkit-discuss] How to Set AtomPDBResidueInfo to None?

[Wang S. <shu...@gm...>]

Hi all,

If I create a molecule from smiles:
```
from rdkit import Chem

mol = Chem.MolFromSmiles("C")
for atm in mol.GetAtoms():
    print(atm.GetPDBResidueInfo())
```
then the pdb residue info for each atom is None

However, if I created a molecule from pdb, is it possible to delete the pdb
residue info associated to each atom, so that None is returned still? For
illustrative purposes:
```
from rdkit import Chem
from rdkit.Chem import AllChem

mol = Chem.MolFromSmiles("C")

mol = AllChem.AssignBondOrdersFromTemplate(
            mol, Chem.MolFromPDBBlock(Chem.MolToPDBBlock(mol))
        )

## !! This would instead return an "ValueError: MonomerInfo is not a PDB
Residue"
for atm in mol.GetAtoms():
    atm.SetMonomerInfo(Chem.AtomMonomerInfo())
    print(atm.GetPDBResidueInfo())
```

Is it possible to set PDBResidueInfo to None? Or will I have to work around
it by say writing out an intermediate sdf file and read it back in?

Thank you